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Topics - ramkrishna

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1
General Questions and Answers / Job Manager is not opening in GUI
« on: April 18, 2020, 11:06 »
Hello Sir,
When I am trying to open the Job Manager, it is showing the following error. I have tried several ways, even reinstall the software, but still, it persists. It will be really helpful if you let me know the procedure to fix this. I am using version 2019.12.

Thanks
Ramkrishna

Traceback (most recent call last):
  File "zipdir\NL\GUI\Menus\SendToMenu.py", line 233, in showWindow
  File "zipdir\NL\GUI\MainWindow\MainWindow.py", line 1011, in jobManager
  File "zipdir\NL\GUI\MainWindow\MainWindow.py", line 1026, in jobManagerReference
  File "zipdir\NL\GUI\MainWindow\MainWindow.py", line 1043, in singletonTool
  File "zipdir\NL\GUI\Tools\JobManager\JobManager.py", line 271, in __init__
  File "zipdir\NL\GUI\Tools\JobManager\JobManager.py", line 421, in loadSettings
  File "zipdir\NL\GUI\Tools\JobManager\JobManager.py", line 390, in settings
  File "zipdir\NL\IO\NLSaveUtilities.py", line 902, in nlread
  File "zipdir\NL\IO\HDF5.py", line 533, in readHDF5
  File "zipdir\NL\IO\HDF5.py", line 976, in inspectHDF5
  File "zipdir\NL\IO\HDF5.py", line 235, in contents
  File "zipdir\NL\IO\HDF5.py", line 235, in <listcomp>
  File "build\lib\site-packages\h5py-2.7.1-py3.6-win-amd64.egg\h5py\_hl\dataset.py", line 396, in __iter__
  File "h5py\_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
  File "h5py\_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
  File "build\lib\site-packages\h5py-2.7.1-py3.6-win-amd64.egg\h5py\_hl\dataset.py", line 496, in __getitem__
  File "h5py\_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
  File "h5py\_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
  File "h5py\h5d.pyx", line 181, in h5py.h5d.DatasetID.read
  File "h5py\_proxy.pyx", line 158, in h5py._proxy.dset_rw
  File "h5py\_proxy.pyx", line 84, in h5py._proxy.H5PY_H5Dread
OSError: Can't read data (addr overflow, addr = 1782236565, size=4096, eoa=1782234517)

2
General Questions and Answers / Extraction of spin orbit coupling parameter from DFT
« on: December 18, 2019, 15:36 »
Hi,
In the case of DFT+SOC calculation, is it possible to extract the spin-orbit coupling parameter from DFT as calculated by Blonski and Hafner by using DFT in PRB 79, 224418 (2009) (please see the table 1 and 2 in https://journals.aps.org/prb/pdf/10.1103/PhysRevB.79.224418) ??

I will really appreciate your kind reply.

Thanks
Ramkrishna


3
General Questions and Answers / spin-polarized calculation with HSE06
« on: November 28, 2019, 11:08 »
Hello,
Is it not possible to do spin-polarization calculations with HSE06? We have tried several ways (different pseudopotentials, cutoff, broadening, etc) for spin-polarized calculations, however, each time it is producing unpolarized bandstructure, whereas the LCAO SGGA is producing spin-polarized bands. I will really appreciate it if you kindly advise me modifying the scripts so that we can get spin-polarized bands under HSE06. We are currently using quantumATK P2019.3  version.

Thanks
Ramkrishna

 

4
General Questions and Answers / anisotropic phonon limited mobility calculation
« on: February 19, 2018, 13:44 »
Dear Sir,
In the tutorial "https://docs.quantumwise.com/tutorials/mobility/mobility.html",  I can see that the reference material is graphene which has isotropic energy bands (in all directions) near the Dirac point (K symmetry point). Therefore, it didn't consider the directionality in mobility calculation. I am curious if it is possible to calculate directionality dependent mobility for anisotrpic energy bands. Please let me know what are necessary changes it should require to incorporate a particular direction (or angular dependency in general)?

Thanks
Ramkrishna
 

5
General Questions and Answers / e-Ph coupling plot
« on: April 16, 2017, 19:30 »
Dear Sir,
In the electron-phonon coupling analyzer, there is no option to save the e-ph coupling matrix or other plots separately (the saving option produces a figure of a combination of all the subplots). Moreover, there are no other options to modify the plots except the axis range.   If it is possible to plot the e-ph matrix separately, then it will be very much helpful to save the figures with a proper resolution, better contour color etc. So, it's my request if you can provide any script with a better plotting option that can help us to present the figures properly. 

Thanks
Ramkrishna

6
General Questions and Answers / Fringe field effect
« on: February 20, 2017, 21:29 »
Hi,
In the current NEGF, does it consider the effect of fringe field of a gated device? If so, can you please let me know the formalism of that?

Thanks
Ramkrishna

7
General Questions and Answers / XYZMatrix plugin for 2016.2
« on: November 11, 2016, 23:53 »
Hello,
Attached is the XYZMatrix plugin that we used to measure a distance in 2015 version. However, it is not working for current ATK-2016.2. Can you please update this plugin for current ATK version?

Thanks
Ramkrishna

8
General Questions and Answers / Problem in optimization with reaxFF potential
« on: November 4, 2016, 01:13 »
Hi,
When I am running a structure using reaxFF potential, it produces "nan" in the output whereas it is not showing any error when I am using  pedone potential for the same structure.
Is it not possible to use reaxFF potential to execute structure optimization or MD ? or am I doing anything wrong in the input script? Please find the attached input and log files. Your kind help would be greatly appreciated.
Thanks
Ramkrishna





 

9
General Questions and Answers / wrap in MD trajectory
« on: October 27, 2016, 22:01 »
Hi,
In MD, sometimes atoms cross the periodic boundaries of the cell when we see in the movie tool. To get a better look of the structure, we have to send the snapshots from the movie tool to the builder and wrap the coordinates. Is it possible to include the "wrap" command itself within the "md_trajectory" part so that we can get a better look as well as we can save the movie in a nice fashion?

Thanks
Ramkrishna

10
General Questions and Answers / MD with electric field
« on: October 18, 2016, 19:05 »
Hi,
Is it possible to execute MD under electric field in ATK?

Thanks
Ramkrishna

11
General Questions and Answers / spin-polarized effective bandstructure
« on: June 18, 2016, 21:33 »
Dear Sir,
In case of spin-polarized calculation of effective bandstructure in 2015.1, the analyzer is showing the spin up and down bands separately. How can we get the up+down bands together in the analyzer?   

Thanks
Ramkrishna 

12
General Questions and Answers / Fermi shift
« on: May 19, 2016, 21:49 »
Dear Sir,
In mobility calculation (http://docs.quantumwise.com/tutorials/mobility.html#id11), what is exactly meant by the Fermi shift? Is it (Ec-Ef) from the bandstructure calculation or (Ef-Ei), where Ei is the intrinsic Fermi energy (labelled zero in the band structure)?

Thanks
Ramkrishna

13
General Questions and Answers / k- resolved conduction band contour plot
« on: May 12, 2016, 18:03 »
Hi,
I was trying to find k- resolved conduction band contour plot of a III-V material (L-G-X briollouin zone) by using the the scripts in http://quantumwise.com/forum/index.php?topic=2157.msg10520#msg10520 . Now, in the kx-ky plot I can easily get the G-X direction (in-plane) but not able modify the scripts properly for G-L direction (along [111]). It will be helpful if you let me know what modifications should I  need to get the G-L direction.

Thanks
Ramkrishna

14
General Questions and Answers / mobility calculation
« on: May 8, 2016, 01:38 »
Dear Sir,
Is it possible to calculate electron-phonon coupling and mobility of a system by combing DFT (or SE) along with the classical potential, specially for a large system (i.e. large number of atoms in a unit cell)? We know that the classical potential does not support to calculate electrical properties, on the other hand it is nearly impossible to calculate dynamical matrix and Hamiltonian derivatives by DFT for a large system. So, if that can be possible,  then, I think, it will be easy to handle a large system.

Thanks
Ramkrishna

15
General Questions and Answers / Region dependent mole fraction
« on: May 3, 2016, 18:12 »
Hi,
Is it possible to set region-dependent "x" parameter (i.e. mole fraction) in VCA calculation?

Thanks
Ramkrishna

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